Dataset
JARVIS_ALIGNN_FF
Download Dataset XYZ file
| Name | JARVIS_ALIGNN_FF |
|---|---|
| Extended ID | JARVIS_ALIGNN_FF_ChoudharyDeCostMajorButlerThiyagalingamTavazza__DS_1vqk7eat02ef_0 |
| Description | The JARVIS_ALIGNN_FF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset is a subset of the JARVIS DFT dataset, filtered to contain just the first, last, middle, maximum energy and minimum energy structures. Additionally, calculation run snapshots are filtered for uniqueness, and the dataset contains only perfect structures. DFT energies, stresses and forces in this dataset were used to train an atomisitic line graph neural network (ALIGNN)-based FF model. JARVIS is a set of tools and datasets built to meet current materials design challenges. |
| Authors |
Kamal Choudhary Brian DeCost Lily Major Keith Butler Jeyan Thiyagalingam Francesca Tavazza |
| Elements |
Pt (0.61%) Rh (0.69%) F (5.01%) O (21.3%) V (1.18%) Ir (0.5%) Zr (0.58%) Ho (0.43%) Mo (0.75%) Al (1.56%) Ca (1.09%) Sb (1.04%) Sn (0.97%) Ta (0.49%) Zn (0.83%) Be (1.24%) Pd (0.78%) Se (2.13%) K (1.18%) Cu (1.14%) Fe (1.51%) In (0.7%) Bi (0.77%) Ag (0.76%) Br (1.28%) Te (1.36%) Cd (0.62%) Nb (0.67%) Rb (0.9%) Si (1.76%) Cl (2.04%) Tl (0.56%) Ni (1.33%) Co (1.64%) Ga (0.88%) Y (0.62%) Cr (0.82%) P (1.63%) S (3.91%) Nd (0.48%) B (1.39%) Sc (0.54%) C (2.12%) Pm (0.13%) Tm (0.33%) Ti (0.95%) Ba (1.69%) Li (2.97%) I (1.13%) Ru (0.51%) Pb (0.52%) Pr (0.43%) W (0.46%) As (0.96%) Na (1.45%) Sm (0.47%) N (1.96%) Dy (0.43%) U (0.38%) Yb (0.37%) Mg (1.47%) Sr (0.86%) Hg (0.43%) Lu (0.25%) Os (0.27%) Au (0.63%) Th (0.17%) Mn (1.73%) He (0.01%) La (0.36%) H (3.47%) Xe (0.02%) Eu (0.06%) Ac (0.07%) Tb (0.41%) Ge (1.0%) Tc (0.17%) Ce (0.37%) Hf (0.47%) Er (0.42%) Pa (0.07%) Re (0.15%) Np (0.06%) Kr (0.02%) Pu (0.11%) Ne (0.01%) Ar (0.03%) Cs (0.0%) Gd (0.0%) |
| Number of Data Objects | 304,180 |
| Number of Configurations | 305,712 |
| Number of Atoms | 3,189,537 |
| Links |
https://ndownloader.figshare.com/files/38522315 https://jarvis.nist.gov/ https://github.com/usnistgov/alignn https://doi.org/10.1039/D2DD00096B |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_1vqk7eat02ef_0 |
| Files | colabfitspec.json |
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